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CAS 218779-77-2 4-CarboxyMethyl-cyclohexanecarboxylic acid ethyl ester molecular structure lightbox
CAS RN: 218779-77-2

4-CarboxyMethyl-cyclohexanecarboxylic acid ethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250326 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-105376
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 218779-77-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

218779-77-2 / 2-(4-ethoxycarbonylcyclohexyl)acetic acid

Standard CAS: 218779-77-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218779-77-2
Multi CAS
No
Molecular Formula
C11H18O4
Molecular Weight
214.260000
Exact Mass
214.120509
SMILES
CCOC(=O)C1CCC(CC1)CC(=O)O
InChI
InChI=1S/C11H18O4/c1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKey
PUZVRPZVVLUGOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.33
TPSA
63.6

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.8
Consensus LogP
1.75
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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